N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C21H26F2N4O2 — CID 42213678

IUPACN-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC[C@H]1CCC2(CCN(Cc3cc(F)ccc3F)CC2)O1
InChIInChI=1S/C21H26F2N4O2/c1-26-19(5-9-25-26)20(28)24-13-17-4-6-21(29-17)7-10-27(11-8-21)14-15-12-16(22)2-3-18(15)23/h2-3,5,9,12,17H,4,6-8,10-11,13-14H2,1H3,(H,24,28)/t17-/m1/s1
InChIKeyRKOZSVQKOGJODH-QGZVFWFLSA-N
MW404.46 g/mol
LogP2.64
Rot. Bonds5

About N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 42213678) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID42213678
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC[C@H]1CCC2(CCN(Cc3cc(F)ccc3F)CC2)O1
InChIInChI=1S/C21H26F2N4O2/c1-26-19(5-9-25-26)20(28)24-13-17-4-6-21(29-17)7-10-27(11-8-21)14-15-12-16(22)2-3-18(15)23/h2-3,5,9,12,17H,4,6-8,10-11,13-14H2,1H3,(H,24,28)/t17-/m1/s1
InChIKeyRKOZSVQKOGJODH-QGZVFWFLSA-N
XLogP2.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 45166387
2-methyl-N-[[(2R)-8-[(4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
CID 42367487
2-ethyl-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methylpyrazole-3-carboxamide
CID 45165529
N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42379776
2-(3-fluorophenyl)-N-[[(2R)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 125161801
N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 126462517
4-(4-fluorophenyl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 26278296
N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,4,6-trifluorophenyl)acetamide
CID 42170931
3,5-dimethyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 118755019
(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
CID 42318491
2-methyl-N-[[(2S)-8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42406722
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 45210366

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 42213678) is N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC[C@H]1CCC2(CCN(Cc3cc(F)ccc3F)CC2)O1.
What is the InChIKey of N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is RKOZSVQKOGJODH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-26-19(5-9-25-26)20(28)24-13-17-4-6-21(29-17)7-10-27(11-8-21)14-15-12-16(22)2-3-18(15)23/h2-3,5,9,12,17H,4,6-8,10-11,13-14H2,1H3,(H,24,28)/t17-/m1/s1.
What are the key properties of N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 42213678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).